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IBS-ZINC01694154

 MMsINC code: MMs01771824
Type: Neutral
Formula: C9H13N4+
SMILES:   [NH2+]=C(NNC(=C)c1ccccc1)N
InChI:   InChI=1/C9H12N4/c1-7(12-13-9(10)11)8-5-3-2-4-6-8/h2-6,12H,1H2,(H4,10,11,13)/p+1

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Potential Energy
Epot(MMFF94)=-6.76853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.231 g/mol  logS: -1.91366  SlogP: -1.1747  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.115402  Sterimol/B1: 2.23675  Sterimol/B2: 3.49957  Sterimol/B3: 3.98256
  Sterimol/B4: 4.67049  Sterimol/L: 12.8597 
 
 Surface and Volume Properties
  Accessible surface: 401.484  Positive charged surface: 271.067  Negative charged surface: 130.417  Volume: 184
  Hydrophobic surface: 211.181  Hydrophilic surface: 190.303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01771825
IBS-ZINC01694154